Petromurin A
| Internal ID | 84f4069f-0f4b-498b-a637-e22155251598 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3-[2,3,5,6-tetramethoxy-4-[5-(3-methylbut-2-enyl)-1H-indol-3-yl]phenyl]-1H-indol-5-ol |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=C(C(=C3OC)OC)C4=CNC5=C4C=C(C=C5)O)OC)OC)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=C(C(=C3OC)OC)C4=CNC5=C4C=C(C=C5)O)OC)OC)C |
| InChI | InChI=1S/C31H32N2O5/c1-17(2)7-8-18-9-11-24-20(13-18)22(15-32-24)26-28(35-3)30(37-5)27(31(38-6)29(26)36-4)23-16-33-25-12-10-19(34)14-21(23)25/h7,9-16,32-34H,8H2,1-6H3 |
| InChI Key | XVJBLWUIRSIIHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H32N2O5 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.23112213 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6398 | 63.98% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5021 | 50.21% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.9003 | 90.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9813 | 98.13% |
| P-glycoprotein inhibitior | + | 0.8771 | 87.71% |
| P-glycoprotein substrate | + | 0.5577 | 55.77% |
| CYP3A4 substrate | + | 0.5654 | 56.54% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | + | 0.4255 | 42.55% |
| CYP3A4 inhibition | + | 0.7713 | 77.13% |
| CYP2C9 inhibition | + | 0.8182 | 81.82% |
| CYP2C19 inhibition | + | 0.8818 | 88.18% |
| CYP2D6 inhibition | + | 0.5882 | 58.82% |
| CYP1A2 inhibition | + | 0.8773 | 87.73% |
| CYP2C8 inhibition | + | 0.7059 | 70.59% |
| CYP inhibitory promiscuity | + | 0.9650 | 96.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9608 | 96.08% |
| Carcinogenicity (trinary) | Non-required | 0.4522 | 45.22% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8142 | 81.42% |
| Skin irritation | - | 0.8272 | 82.72% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8165 | 81.65% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8498 | 84.98% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9078 | 90.78% |
| Acute Oral Toxicity (c) | III | 0.5542 | 55.42% |
| Estrogen receptor binding | + | 0.8828 | 88.28% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | + | 0.7853 | 78.53% |
| Glucocorticoid receptor binding | + | 0.8362 | 83.62% |
| Aromatase binding | + | 0.7171 | 71.71% |
| PPAR gamma | + | 0.7965 | 79.65% |
| Honey bee toxicity | - | 0.8572 | 85.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.39% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.12% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.20% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.83% | 91.49% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.25% | 92.68% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.90% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.57% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.02% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.87% | 96.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.42% | 85.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.44% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.31% | 89.44% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.13% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 83.42% | 94.70% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.37% | 93.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.58% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583141 |
| LOTUS | LTS0018179 |
| wikiData | Q75053414 |